3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1

Introduction

CAS No. :	106266-06-2	MDL No. :	MFCD00274576
Formula :	C23H27FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAPZEAPATHNIPO-UHFFFAOYSA-N
M.W :	410.48	Pubchem ID :	5073
Synonyms :	R 64 766;Apexidone;Psychodal	Chemical Name :	3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.52
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.71
TPSA :	64.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0256 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.078 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000713 mg/ml ; 0.000000174 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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